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Showing metabocard for Triptonide (HMDB0259271)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:46:50 UTC
Update Date2021-09-26 23:16:42 UTC
HMDB IDHMDB0259271
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriptonide
DescriptionTriptonide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review a significant number of articles have been published on Triptonide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triptonide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triptonide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259271 (Triptonide)

  Mrv1652309112123472D          

 26 32  0  0  0  0            999 V2000
    0.6371   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259271 (Triptonide)

HMDB0259271
     RDKit          3D
Triptonide
 48 54  0  0  0  0  0  0  0  0999 V2000
   -4.9730    1.3425    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0354    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.9225   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7842    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1589    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0559   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.3593   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.1696   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2109   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.4238   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.0076   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.9351   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.1913   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.0555    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.6819    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.3082    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.4067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.3834   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1008    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.2366    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5956    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.5299    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.2692    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -1.2252   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.1851   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    1.6003   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.2427    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.1130    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.4282    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8185   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.9751   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5593   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.1022   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.0169   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.1629   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.1627   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.8918   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.7100   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.5807   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.6172   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.5681   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.3992    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.2165    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8291    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.9467    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.1057    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.1090    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  4  1  0
  9  7  1  0
 20 10  1  0
 24 22  1  0
 25  4  1  0
 24  9  1  0
 18 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END
Download

3D SDF for HMDB0259271 (Triptonide)

  Mrv1652309112123472D          

 26 32  0  0  0  0            999 V2000
    0.6371   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259271

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3

> <INCHI_KEY>
SWOVVKGLGOOUKI-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58403341518873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.2472271683333336

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.195048522230707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8179860507965677

> <JCHEM_POLAR_SURFACE_AREA>
80.96000000000001

> <JCHEM_REFRACTIVITY>
86.64409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259271 (Triptonide)

HMDB0259271
     RDKit          3D
Triptonide
 48 54  0  0  0  0  0  0  0  0999 V2000
   -4.9730    1.3425    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0354    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.9225   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0069    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7842    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1589    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.0559   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.3593   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.1696   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.2109   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.4238   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.0076   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.9351   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.1913   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.0555    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.6819    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076    0.3082    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.4067    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    2.3834   -0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.1008    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.2366    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5956    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.5299    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.2692    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -1.2252   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.1851   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    1.6003   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502    1.2427    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    2.1130    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.4282    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.8185   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -1.9751   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5593   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    2.1022   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.0169   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.1629   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.1627   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -1.8918   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.7100   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.5807   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.6172   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    2.5681   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.3992    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.2165    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8291    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.9467    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.1057    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.1090    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  6  4  1  0
  9  7  1  0
 20 10  1  0
 24 22  1  0
 25  4  1  0
 24  9  1  0
 18 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END
Download

PDB for HMDB0259271 (Triptonide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.189  -4.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.671  -5.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.049  -6.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.775  -3.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.194  -2.460   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.701  -2.838   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.687  -2.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.761  -3.185   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.179  -1.703   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.253  -2.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.672  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.165  -0.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.239  -2.051   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.820  -3.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.327  -3.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.908  -5.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.416  -5.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.342  -4.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.849  -5.046   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.430  -6.528   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.923  -6.149   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.100  -4.389   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.310  -3.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.778  -1.991   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.634  -0.711   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.033  -1.283   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   19                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    4                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7    9   10   18                                             
CONECT    9    8    7                                                       
CONECT   10    8   11   15   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17    8   19   21                                             
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   18   17                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13   25                                                  
CONECT   25   24                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   64    0
END
Download

3D PDB for HMDB0259271 (Triptonide)

COMPND    HMDB0259271
HETATM    1  C1  UNL     1      -4.973   1.343   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.367  -0.035   0.342  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.958  -0.922  -0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.864  -0.007   0.314  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.305   0.784   1.330  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.129   1.159   0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.819   1.056  -0.675  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.859   0.359  -1.880  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.161  -0.170  -0.834  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.363  -0.211  -0.949  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.859  -1.424  -1.635  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.872   1.008  -1.678  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.693   1.935  -0.829  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.734   1.191  -0.072  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.321   0.055   0.492  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.502  -0.682   0.932  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.508   0.308   0.992  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.150   1.407   0.221  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.845   2.383  -0.163  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.846  -0.101   0.494  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.398  -1.237   1.336  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.032  -1.596   1.172  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.164  -2.530   0.024  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.691  -1.269   0.025  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.164  -1.225  -0.084  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.754  -2.185  -0.495  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.022   1.600  -0.903  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.050   1.243   0.503  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.465   2.113   0.778  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.681  -0.428   1.341  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.403  -0.818  -1.645  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.080  -1.975  -0.376  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.003  -0.559  -0.910  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.696   2.102  -0.239  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.228   2.017  -0.637  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.090  -2.163  -1.913  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.392  -1.163  -2.572  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.645  -1.892  -0.978  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.543   0.710  -2.540  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.052   1.581  -2.164  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.235   2.617  -1.518  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.075   2.568  -0.159  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.832  -1.399   0.125  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.369  -1.216   1.889  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.388   0.829   0.892  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.556  -0.947   2.408  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.088  -2.106   1.178  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.488  -2.109   2.045  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31   32   33
CONECT    4    5    6   25
CONECT    5    6
CONECT    6    7   34
CONECT    7    8    9   35
CONECT    8    9
CONECT    9   10   24
CONECT   10   11   12   20
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   18
CONECT   15   16   20
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   45
CONECT   21   22   46   47
CONECT   22   23   24   48
CONECT   23   24
CONECT   24   25
CONECT   25   26   26
END
Download

SMILES for HMDB0259271 (Triptonide)

CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O
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INCHI for HMDB0259271 (Triptonide)

InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H22O6
Average Molecular Weight358.39
Monoisotopic Molecular Weight358.141638428
IUPAC Name1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione
Traditional Name7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione
CAS Registry NumberNot Available
SMILES
CC(C)C12OC1C1OC11C3(OC3CC3C4=C(CCC13C)C(=O)OC4)C2=O
InChI Identifier
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3
InChI KeySWOVVKGLGOOUKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • 2-furanone
  • Dihydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triptonide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-8922000000-b0ee88ce159bae9951b42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triptonide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID384089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriptonide
METLIN IDNot Available
PubChem Compound434304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]